5-methyl-3-(piperidin-4-yl)-1H-indole hydrochloride

• ChemBase ID: 286892
• Molecular Formular: C14H19ClN2
• Molecular Mass: 250.76706
• Monoisotopic Mass: 250.1236763
• SMILES: Cc1cc2c([nH]cc2C2CCNCC2)cc1.Cl
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)C1CCNCC1.Cl
• InChI: InChI=1S/C14H18N2.ClH/c1-10-2-3-14-12(8-10)13(9-16-14)11-4-6-15-7-5-11;/h2-3,8-9,11,15-16H,4-7H2,1H3;1H
• InChIKey: KEUNWPWLUAEIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-(piperidin-4-yl)-1H-indole hydrochloride
• IUPAC Traditional name: 5-methyl-3-(piperidin-4-yl)-1H-indole hydrochloride
• Synonyms: 5-Methyl-3-(piperidin-4-yl)-1H-indole hydrochloride

Database IDs

• CAS Number: 149669-44-3
• MDL Number: MFCD08690167
• PubChem SID: 180672423
• PubChem CID: 42614660

CALCULATED PROPERTIES

• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 17.363716
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.53048414
• LogD (pH = 7.4): 0.14174353
• Log P: 2.690494
• Molar Refractivity: 67.6067 cm^3
• Polarizability: 27.325031 Å^3

PROPERTIES

Product Information

• Purity: 95+%